1-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-3-(dimethyl-1,2-oxazol-4-yl)propan-1-one

• ChemBase编号: 388257
• 分子式: C24H35N3O4
• 平均质量: 429.5524
• 单一同位素质量: 429.26275662
• SMILES: c1(c(onc1C)C)CCC(=O)N1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1ccc(cc1OC)CCN(C1CCCN(C1)C(=O)CCc1c(C)noc1C)C
• InChI: InChI=1S/C24H35N3O4/c1-17-21(18(2)31-25-17)9-11-24(28)27-13-6-7-20(16-27)26(3)14-12-19-8-10-22(29-4)23(15-19)30-5/h8,10,15,20H,6-7,9,11-14,16H2,1-5H3
• InChIKey: PZGWAWRHXVSAEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-3-(dimethyl-1,2-oxazol-4-yl)propan-1-one
• IUPAC传统名: 1-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-3-(dimethyl-1,2-oxazol-4-yl)propan-1-one
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-N-methyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.57471836
• LogD (pH = 7.4): 1.0621222
• Log P: 2.57345
• 摩尔折射率: 122.2897 cm^3
• 极化性: 46.658695 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.09
• LOG S: -2.98
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 7